1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 217903
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: c1(cn(c(=O)cc1)CCc1c2c([nH]c1)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)CCn1cc(ccc1=O)C(=O)O
• InChI: InChI=1S/C17H16N2O4/c1-23-13-3-4-15-14(8-13)11(9-18-15)6-7-19-10-12(17(21)22)2-5-16(19)20/h2-5,8-10,18H,6-7H2,1H3,(H,21,22)
• InChIKey: KRKFZUCEHUOSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid

Database IDs

• PubChem SID: 164273813
• PubChem CID: 16407892

CALCULATED PROPERTIES

• Acid pKa: 3.6296456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23693441
• LogD (pH = 7.4): -1.7026464
• Log P: 1.6298169
• Molar Refractivity: 85.8585 cm^3
• Polarizability: 33.284405 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds